CID 6475992

2-(3-isothiocyanatophenyl)ethyl (e)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Structural Information

Molecular Formula
C18H15NO4S
SMILES
C1=CC(=CC(=C1)N=C=S)CCOC(=O)/C=C/C2=CC(=C(C=C2)O)O
InChI
InChI=1S/C18H15NO4S/c20-16-6-4-14(11-17(16)21)5-7-18(22)23-9-8-13-2-1-3-15(10-13)19-12-24/h1-7,10-11,20-21H,8-9H2/b7-5+
InChIKey
LEKIXDFCHSPLLP-FNORWQNLSA-N
Compound name
2-(3-isothiocyanatophenyl)ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

341.07217 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.07945 178.5
[M+Na]+ 364.06139 185.3
[M-H]- 340.06489 183.8
[M+NH4]+ 359.10599 191.3
[M+K]+ 380.03533 178.9
[M+H-H2O]+ 324.06943 170.4
[M+HCOO]- 386.07037 196.3
[M+CH3COO]- 400.08602 207.7
[M+Na-2H]- 362.04684 178.7
[M]+ 341.07162 181.6
[M]- 341.07272 181.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.